Source code for torchdrug.datasets.delaney

import os

from torchdrug import data, utils
from torchdrug.core import Registry as R
from torchdrug.utils import doc


[docs]@R.register("datasets.Delaney") @doc.copy_args(data.MoleculeDataset.load_csv, ignore=("smiles_field", "target_fields")) class Delaney(data.MoleculeDataset): """ Log-scale water solubility of molecules. Statistics: - #Molecule: 1,128 - #Regression task: 1 Parameters: path (str): path to store the dataset verbose (int, optional): output verbose level **kwargs """ url = "http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/delaney-processed.csv" md5 = "0c90a51668d446b9e3ab77e67662bd1c" target_fields = ["measured log solubility in mols per litre"] def __init__(self, path, verbose=1, **kwargs): path = os.path.expanduser(path) if not os.path.exists(path): os.makedirs(path) self.path = path file_name = utils.download(self.url, self.path, md5=self.md5) self.load_csv(file_name, smiles_field="smiles", target_fields=self.target_fields, verbose=verbose, **kwargs)